FMO DATABASE

FMODB ID: XQKYY

Calculation Name: 2Y00-A-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 2Y00

Chain ID: A

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	287
LigandResidueName	Y00
LigandFragmentNumber	287
LigandCharge	Y00=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4052453.647399
FMO2-HF: Nuclear repulsion	3936479.64202
FMO2-HF: Total energy	-115974.005379
FMO2-MP2: Total energy	-116305.019371

3D Structure

Snapshot

Ligand structure

Y00

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-226.412	-196.856	68.473	-32.111	-65.919	0.162

Interactive mode: IFIE and PIEDA for fragment #287(A:601:Y00)

Summations of interaction energy for fragment #287(A:601:Y00)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-226.412	-196.856	68.473	-32.111	-65.919	-0.162

Interaction energy analysis for fragmet #287(A:601:Y00)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.896

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	33	ALA	0	-0.007	-0.009	19.711	0.015	0.015	0.000	0.000	0.000	0.000
2	A	34	GLU	-1	-0.858	-0.951	18.429	-11.117	-11.117	0.000	0.000	0.000	0.000
3	A	35	LEU	0	-0.012	-0.003	19.348	-0.213	-0.213	0.000	0.000	0.000	0.000
4	A	36	LEU	0	0.002	-0.003	17.207	-0.154	-0.154	0.000	0.000	0.000	0.000
5	A	37	SER	0	0.017	0.018	14.550	-0.274	-0.274	0.000	0.000	0.000	0.000
6	A	38	GLN	0	0.066	0.022	15.001	-0.332	-0.332	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.050	-0.010	17.422	-0.148	-0.148	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.023	-0.013	7.266	0.029	0.029	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.897	-0.953	11.928	-15.604	-15.604	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.005	0.005	13.393	-0.451	-0.451	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.009	-0.008	15.625	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	44	MET	0	0.002	0.000	8.973	-0.529	-0.529	0.000	0.000	0.000	0.000
13	A	45	SER	0	0.007	-0.014	11.005	-0.980	-0.980	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.036	-0.003	12.662	-0.128	-0.128	0.000	0.000	0.000	0.000
15	A	47	LEU	0	0.001	0.009	11.084	0.062	0.062	0.000	0.000	0.000	0.000
16	A	48	MET	0	-0.004	0.002	6.441	-0.519	-0.519	0.000	0.000	0.000	0.000
17	A	49	ALA	0	0.010	0.007	10.453	-0.509	-0.509	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.015	-0.004	13.656	0.234	0.234	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.010	-0.015	9.821	0.145	0.145	0.000	0.000	0.000	0.000
20	A	52	VAL	0	0.024	0.015	10.843	-0.226	-0.226	0.000	0.000	0.000	0.000
21	A	53	LEU	0	0.001	-0.004	13.048	0.328	0.328	0.000	0.000	0.000	0.000
22	A	54	LEU	0	-0.039	-0.012	15.702	0.659	0.659	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.006	0.008	11.079	0.532	0.532	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.014	0.007	15.026	0.420	0.420	0.000	0.000	0.000	0.000
25	A	57	ALA	0	-0.005	0.006	17.310	0.615	0.615	0.000	0.000	0.000	0.000
26	A	58	GLY	0	0.027	0.008	19.475	0.561	0.561	0.000	0.000	0.000	0.000
27	A	59	ASN	0	-0.011	-0.037	16.123	0.965	0.965	0.000	0.000	0.000	0.000
28	A	60	VAL	0	0.023	0.025	19.826	0.427	0.427	0.000	0.000	0.000	0.000
29	A	61	LEU	0	-0.009	0.002	22.414	0.624	0.624	0.000	0.000	0.000	0.000
30	A	62	VAL	0	-0.027	-0.011	21.038	0.592	0.592	0.000	0.000	0.000	0.000
31	A	63	ILE	0	0.026	0.016	19.233	0.590	0.590	0.000	0.000	0.000	0.000
32	A	64	ALA	0	0.043	0.020	23.522	0.504	0.504	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.011	0.004	26.596	0.532	0.532	0.000	0.000	0.000	0.000
34	A	66	ILE	0	-0.031	-0.027	23.528	0.533	0.533	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.016	-0.010	27.277	0.302	0.302	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.037	-0.023	28.583	0.409	0.409	0.000	0.000	0.000	0.000
37	A	69	THR	0	-0.023	-0.013	31.128	0.452	0.452	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.068	0.024	31.814	-0.199	-0.199	0.000	0.000	0.000	0.000
39	A	71	ARG	1	0.917	0.964	33.419	8.034	8.034	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.001	0.002	28.259	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	73	GLN	0	0.017	0.043	28.567	-0.233	-0.233	0.000	0.000	0.000	0.000
42	A	74	THR	0	0.021	0.009	28.050	0.071	0.071	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.032	0.006	26.731	-0.255	-0.255	0.000	0.000	0.000	0.000
44	A	76	THR	0	0.037	0.016	23.375	-0.215	-0.215	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.028	-0.033	22.838	-0.750	-0.750	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.022	0.008	23.392	-0.266	-0.266	0.000	0.000	0.000	0.000
47	A	79	PHE	0	0.021	0.008	19.174	-0.453	-0.453	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.017	0.001	18.386	-0.678	-0.678	0.000	0.000	0.000	0.000
49	A	81	THR	0	-0.006	-0.019	18.860	-0.482	-0.482	0.000	0.000	0.000	0.000
50	A	82	SER	0	0.003	0.013	15.802	-0.522	-0.522	0.000	0.000	0.000	0.000
51	A	83	LEU	0	0.024	0.007	13.097	-0.682	-0.682	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.037	0.019	14.383	-0.951	-0.951	0.000	0.000	0.000	0.000
53	A	85	CYS	0	-0.070	-0.036	16.111	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.017	0.017	10.610	-0.698	-0.698	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.837	-0.900	11.559	-23.385	-23.385	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.041	-0.018	12.964	-0.643	-0.643	0.000	0.000	0.000	0.000
57	A	89	VAL	0	0.007	0.002	10.432	0.052	0.052	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.040	0.015	8.095	-1.291	-1.291	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.009	-0.013	9.756	-0.857	-0.857	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.036	-0.026	12.220	0.636	0.636	0.000	0.000	0.000	0.000
61	A	93	LEU	0	-0.017	-0.012	10.187	0.595	0.595	0.000	0.000	0.000	0.000
62	A	94	VAL	0	0.011	0.019	5.060	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	95	VAL	0	0.041	0.011	6.168	-2.050	-2.050	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.008	0.000	6.724	0.452	0.452	0.000	0.000	0.000	0.000
65	A	97	PHE	0	0.003	0.008	7.161	1.403	1.403	0.000	0.000	0.000	0.000
66	A	98	GLY	0	0.048	0.034	3.485	-0.212	0.118	0.033	-0.129	-0.235	0.000
67	A	99	ALA	0	0.002	-0.012	3.695	2.403	2.840	0.009	-0.180	-0.264	-0.001
68	A	100	THR	0	-0.064	-0.025	6.075	1.588	1.588	0.000	0.000	0.000	0.000
69	A	101	LEU	0	0.017	0.024	2.730	-0.621	0.736	1.876	-0.639	-2.593	0.004
70	A	102	VAL	0	-0.025	-0.015	2.846	-1.015	0.133	0.745	-0.479	-1.414	0.003
71	A	103	VAL	0	-0.050	-0.028	4.648	0.586	0.658	0.000	-0.018	-0.054	0.000
72	A	104	ARG	1	0.964	0.964	8.117	16.878	16.878	0.000	0.000	0.000	0.000
73	A	105	GLY	0	-0.012	0.020	6.327	0.858	0.858	0.000	0.000	0.000	0.000
74	A	106	THR	0	-0.026	-0.011	7.236	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	107	TRP	0	-0.060	-0.042	6.775	-0.828	-0.828	0.000	0.000	0.000	0.000
76	A	108	LEU	0	0.018	-0.001	9.033	1.425	1.425	0.000	0.000	0.000	0.000
77	A	109	TRP	0	-0.028	-0.024	9.899	1.964	1.964	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.040	0.033	12.823	0.697	0.697	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.078	0.009	10.933	-1.814	-1.814	0.000	0.000	0.000	0.000
80	A	112	PHE	0	0.021	0.024	10.248	-1.490	-1.490	0.000	0.000	0.000	0.000
81	A	113	LEU	0	0.032	0.002	10.332	-1.327	-1.327	0.000	0.000	0.000	0.000
82	A	199	CYS	0	-0.010	0.026	5.383	-3.723	-3.496	-0.001	-0.013	-0.213	0.000
83	A	115	GLU	-1	-0.854	-0.929	5.411	-29.096	-29.096	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.024	-0.007	7.185	-1.845	-1.845	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.043	-0.027	2.528	-8.600	-6.082	4.854	-1.577	-5.796	-0.005
86	A	118	THR	0	0.007	-0.021	2.199	-9.028	-8.176	2.232	-0.950	-2.134	-0.006
87	A	119	SER	0	-0.012	-0.021	3.595	-3.259	-3.250	0.001	0.317	-0.327	-0.001
88	A	120	LEU	0	-0.034	-0.015	6.540	1.348	1.348	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.790	-0.851	1.658	-119.064	-122.257	19.840	-9.006	-7.641	-0.093
90	A	122	VAL	0	0.024	0.007	2.686	-0.328	2.137	3.151	-1.275	-4.342	0.007
91	A	123	LEU	0	-0.020	0.018	3.773	4.323	4.455	0.011	0.157	-0.299	0.001
92	A	124	CYS	0	-0.026	-0.003	6.676	3.989	3.989	0.000	0.000	0.000	0.000
93	A	125	VAL	0	0.002	0.019	2.435	3.184	3.949	0.739	-0.335	-1.170	0.000
94	A	126	THR	0	0.024	0.002	4.322	3.301	3.412	-0.001	-0.006	-0.104	0.000
95	A	127	ALA	0	0.056	0.025	6.191	2.314	2.314	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.068	-0.029	8.924	2.588	2.588	0.000	0.000	0.000	0.000
97	A	129	ILE	0	0.001	-0.001	7.615	1.973	1.973	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.843	-0.935	9.809	-17.582	-17.582	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.036	-0.045	11.906	1.748	1.748	0.000	0.000	0.000	0.000
100	A	132	LEU	0	-0.039	-0.022	12.390	1.316	1.316	0.000	0.000	0.000	0.000
101	A	133	CYS	0	-0.021	0.012	13.589	1.069	1.069	0.000	0.000	0.000	0.000
102	A	134	VAL	0	0.025	0.023	16.052	0.924	0.924	0.000	0.000	0.000	0.000
103	A	135	ILE	0	-0.042	-0.016	17.758	0.837	0.837	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.000	-0.004	18.870	0.670	0.670	0.000	0.000	0.000	0.000
105	A	137	ILE	0	0.016	-0.003	19.031	0.628	0.628	0.000	0.000	0.000	0.000
106	A	138	ASP	-1	-0.769	-0.850	21.999	-10.140	-10.140	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.824	0.895	23.651	10.790	10.790	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.051	0.028	24.641	0.350	0.350	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.030	0.010	26.276	0.390	0.390	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.049	-0.030	28.117	0.350	0.350	0.000	0.000	0.000	0.000
111	A	143	ILE	0	-0.054	-0.019	29.451	0.262	0.262	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.021	0.036	30.079	0.257	0.257	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.068	-0.045	32.179	0.261	0.261	0.000	0.000	0.000	0.000
114	A	146	PRO	0	0.054	0.033	33.579	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.030	0.017	34.798	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	148	ARG	1	1.016	0.990	33.288	7.866	7.866	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.056	-0.065	26.845	0.011	0.011	0.000	0.000	0.000	0.000
118	A	150	GLN	0	-0.021	0.003	31.979	-0.196	-0.196	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.030	-0.012	34.519	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.044	-0.009	30.265	0.006	0.006	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.026	-0.007	24.094	-0.213	-0.213	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.049	0.024	29.445	0.088	0.088	0.000	0.000	0.000	0.000
123	A	155	ARG	1	0.941	0.933	28.411	9.239	9.239	0.000	0.000	0.000	0.000
124	A	156	ALA	0	-0.012	0.001	27.501	-0.316	-0.316	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.928	0.956	26.692	8.720	8.720	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.057	0.035	23.981	-0.340	-0.340	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.992	0.986	22.582	10.189	10.189	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.018	0.025	22.223	-0.428	-0.428	0.000	0.000	0.000	0.000
129	A	161	ILE	0	-0.004	-0.004	19.578	-0.381	-0.381	0.000	0.000	0.000	0.000
130	A	162	ILE	0	0.014	0.006	17.840	-0.447	-0.447	0.000	0.000	0.000	0.000
131	A	163	CYS	0	-0.042	-0.030	17.155	-0.671	-0.671	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.021	-0.011	17.558	-0.307	-0.307	0.000	0.000	0.000	0.000
133	A	165	VAL	0	0.003	0.007	12.700	-0.279	-0.279	0.000	0.000	0.000	0.000
134	A	166	TRP	0	0.015	-0.003	12.021	-1.185	-1.185	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.037	0.000	13.212	-0.835	-0.835	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.003	0.000	11.620	-0.329	-0.329	0.000	0.000	0.000	0.000
137	A	169	SER	0	0.041	0.016	8.932	-1.080	-1.080	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.020	-0.019	9.068	-1.650	-1.650	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.057	-0.022	11.034	-0.846	-0.846	0.000	0.000	0.000	0.000
140	A	172	VAL	0	0.004	-0.011	6.692	-0.211	-0.211	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.051	-0.019	6.376	-1.748	-1.748	0.000	0.000	0.000	0.000
142	A	174	PHE	0	0.065	0.016	7.571	-1.481	-1.481	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.009	0.013	10.844	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.040	0.009	7.954	0.467	0.467	0.000	0.000	0.000	0.000
145	A	177	ILE	0	-0.003	0.007	5.659	-0.232	-0.232	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.006	-0.005	9.506	0.765	0.765	0.000	0.000	0.000	0.000
147	A	179	MET	0	-0.066	-0.033	12.309	1.489	1.489	0.000	0.000	0.000	0.000
148	A	180	HIS	0	-0.045	-0.025	11.736	0.319	0.319	0.000	0.000	0.000	0.000
149	A	181	TRP	0	0.020	0.007	10.250	0.164	0.164	0.000	0.000	0.000	0.000
150	A	182	TRP	0	-0.015	-0.007	6.792	-0.592	-0.592	0.000	0.000	0.000	0.000
151	A	183	ARG	1	0.911	0.988	8.284	21.405	21.405	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.852	-0.924	11.358	-18.954	-18.954	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.940	-0.989	13.086	-14.974	-14.974	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.921	-0.955	15.218	-17.037	-17.037	0.000	0.000	0.000	0.000
155	A	187	PRO	0	0.001	0.005	16.620	-0.367	-0.367	0.000	0.000	0.000	0.000
156	A	188	GLN	0	-0.003	-0.011	10.054	0.970	0.970	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.004	-0.002	12.049	-0.957	-0.957	0.000	0.000	0.000	0.000
158	A	190	LEU	0	0.009	0.002	13.083	-0.633	-0.633	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.943	0.972	13.648	17.077	17.077	0.000	0.000	0.000	0.000
160	A	198	CYS	0	-0.070	-0.010	8.195	-2.210	-2.210	0.000	0.000	0.000	0.000
161	A	193	TYR	0	-0.051	-0.057	9.561	0.505	0.505	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.050	-0.018	12.674	0.882	0.882	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.881	-0.936	12.331	-18.167	-18.167	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.022	-0.011	12.608	-1.342	-1.342	0.000	0.000	0.000	0.000
165	A	197	GLY	0	-0.001	0.013	11.564	-0.616	-0.616	0.000	0.000	0.000	0.000
166	A	200	ASP	-1	-0.859	-0.928	3.731	-43.444	-42.881	0.003	-0.116	-0.450	0.000
167	A	201	PHE	0	-0.047	-0.043	2.251	-4.380	-0.236	4.061	-1.660	-6.545	-0.007
168	A	202	VAL	0	0.015	0.011	4.263	0.125	0.278	0.000	-0.040	-0.113	0.000
169	A	203	THR	0	0.003	0.015	4.377	1.144	1.304	0.000	-0.017	-0.143	0.000
170	A	204	ASN	0	-0.020	-0.010	7.632	1.259	1.259	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.953	0.932	7.586	16.706	16.706	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.019	0.023	8.257	-0.575	-0.575	0.000	0.000	0.000	0.000
173	A	207	TYR	0	0.060	0.024	2.796	-3.706	-2.200	0.154	-0.564	-1.097	0.003
174	A	208	ALA	0	0.024	0.048	3.390	-4.999	-4.674	0.004	-0.082	-0.246	0.000
175	A	209	ILE	0	0.012	-0.002	4.277	-2.030	-1.936	-0.001	-0.019	-0.075	0.000
176	A	210	ALA	0	0.013	0.012	6.564	0.209	0.209	0.000	0.000	0.000	0.000
177	A	211	SER	0	-0.004	-0.021	2.102	-15.469	-12.823	4.270	-3.388	-3.528	-0.023
178	A	212	SER	0	0.043	0.024	3.164	2.578	3.796	0.168	-0.353	-1.034	0.000
179	A	213	ILE	0	-0.057	-0.029	4.186	2.320	2.457	0.000	-0.017	-0.121	0.000
180	A	214	ILE	0	-0.052	-0.029	6.334	1.471	1.471	0.000	0.000	0.000	0.000
181	A	215	SER	0	0.016	0.000	3.372	0.241	0.939	0.043	-0.228	-0.513	0.001
182	A	216	PHE	0	0.002	-0.001	5.176	0.419	0.419	0.000	0.000	0.000	0.000
183	A	217	TYR	0	-0.038	-0.043	6.902	2.003	2.003	0.000	0.000	0.000	0.000
184	A	218	ILE	0	0.006	0.010	9.680	1.341	1.341	0.000	0.000	0.000	0.000
185	A	219	PRO	0	0.053	0.022	8.893	1.221	1.221	0.000	0.000	0.000	0.000
186	A	220	LEU	0	0.004	0.005	10.846	1.053	1.053	0.000	0.000	0.000	0.000
187	A	221	LEU	0	-0.011	-0.009	12.487	1.036	1.036	0.000	0.000	0.000	0.000
188	A	222	ILE	0	0.006	0.010	15.017	0.939	0.939	0.000	0.000	0.000	0.000
189	A	223	MET	0	0.031	0.010	14.774	0.644	0.644	0.000	0.000	0.000	0.000
190	A	224	ILE	0	-0.013	0.000	15.808	0.793	0.793	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.009	-0.007	18.412	0.804	0.804	0.000	0.000	0.000	0.000
192	A	226	VAL	0	0.018	0.001	19.987	0.654	0.654	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.037	0.007	20.120	0.501	0.501	0.000	0.000	0.000	0.000
194	A	228	LEU	0	-0.045	-0.015	21.936	0.483	0.483	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.875	0.934	24.113	10.932	10.932	0.000	0.000	0.000	0.000
196	A	230	VAL	0	0.028	0.025	23.796	0.348	0.348	0.000	0.000	0.000	0.000
197	A	231	TYR	0	-0.041	-0.017	26.088	0.440	0.440	0.000	0.000	0.000	0.000
198	A	232	ARG	1	0.927	0.945	27.856	9.386	9.386	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.857	-0.938	29.939	-8.239	-8.239	0.000	0.000	0.000	0.000
200	A	234	ALA	0	-0.030	0.001	29.921	0.190	0.190	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.898	0.931	31.831	8.874	8.874	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-0.989	-0.968	34.042	-7.751	-7.751	0.000	0.000	0.000	0.000
203	A	237	GLN	0	0.016	0.008	34.021	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	238	NME	0	-0.044	-0.012	36.204	0.204	0.204	0.000	0.000	0.000	0.000
205	A	277	ACE	0	0.024	-0.014	43.330	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	278	SER	0	0.026	0.007	42.896	0.065	0.065	0.000	0.000	0.000	0.000
207	A	279	ARG	1	1.077	1.044	41.314	7.047	7.047	0.000	0.000	0.000	0.000
208	A	280	VAL	0	-0.015	-0.019	39.915	-0.193	-0.193	0.000	0.000	0.000	0.000
209	A	281	MET	0	-0.035	-0.020	38.450	-0.247	-0.247	0.000	0.000	0.000	0.000
210	A	282	LEU	0	0.116	0.073	36.112	-0.177	-0.177	0.000	0.000	0.000	0.000
211	A	283	MET	0	0.001	0.003	35.150	-0.244	-0.244	0.000	0.000	0.000	0.000
212	A	284	ARG	1	0.902	0.945	34.107	7.769	7.769	0.000	0.000	0.000	0.000
213	A	285	GLU	-1	-0.903	-0.949	32.019	-8.716	-8.716	0.000	0.000	0.000	0.000
214	A	286	HIS	0	0.029	0.019	30.399	-0.438	-0.438	0.000	0.000	0.000	0.000
215	A	287	LYS	1	0.882	0.945	29.915	8.842	8.842	0.000	0.000	0.000	0.000
216	A	288	ALA	0	-0.011	-0.013	27.955	-0.367	-0.367	0.000	0.000	0.000	0.000
217	A	289	LEU	0	0.062	0.035	25.955	-0.470	-0.470	0.000	0.000	0.000	0.000
218	A	290	LYS	1	0.976	0.994	24.861	9.767	9.767	0.000	0.000	0.000	0.000
219	A	291	THR	0	-0.020	-0.002	23.394	-0.254	-0.254	0.000	0.000	0.000	0.000
220	A	292	LEU	0	0.031	0.035	21.228	-0.508	-0.508	0.000	0.000	0.000	0.000
221	A	293	GLY	0	0.046	0.023	20.182	-0.561	-0.561	0.000	0.000	0.000	0.000
222	A	294	ILE	0	-0.054	-0.035	20.315	-0.308	-0.308	0.000	0.000	0.000	0.000
223	A	295	ILE	0	-0.024	-0.002	16.746	-0.448	-0.448	0.000	0.000	0.000	0.000
224	A	296	MET	0	0.001	0.002	15.905	-0.696	-0.696	0.000	0.000	0.000	0.000
225	A	297	GLY	0	-0.010	0.006	15.657	-0.651	-0.651	0.000	0.000	0.000	0.000
226	A	298	VAL	0	0.018	-0.001	15.339	-0.283	-0.283	0.000	0.000	0.000	0.000
227	A	299	PHE	0	0.053	0.039	8.106	-0.756	-0.756	0.000	0.000	0.000	0.000
228	A	300	THR	0	-0.015	-0.026	11.456	-1.478	-1.478	0.000	0.000	0.000	0.000
229	A	301	LEU	0	-0.051	-0.030	12.692	-0.710	-0.710	0.000	0.000	0.000	0.000
230	A	302	CYS	0	-0.062	-0.022	11.068	0.094	0.094	0.000	0.000	0.000	0.000
231	A	303	TRP	0	0.052	0.039	3.718	-2.483	-1.980	0.004	-0.058	-0.448	0.000
232	A	304	LEU	0	-0.036	-0.005	8.303	-1.225	-1.225	0.000	0.000	0.000	0.000
233	A	305	PRO	0	0.003	0.005	10.499	-0.207	-0.207	0.000	0.000	0.000	0.000
234	A	306	PHE	0	0.069	0.037	2.434	-3.845	-1.384	2.986	-1.103	-4.343	-0.004
235	A	307	PHE	0	0.040	0.012	2.825	-3.820	-1.278	1.142	-0.839	-2.844	0.010
236	A	308	LEU	0	-0.049	-0.008	7.672	1.189	1.189	0.000	0.000	0.000	0.000
237	A	309	VAL	0	0.000	-0.002	9.130	0.757	0.757	0.000	0.000	0.000	0.000
238	A	310	ASN	0	-0.029	-0.010	2.528	-3.383	-1.973	0.723	-0.766	-1.367	0.009
239	A	311	ILE	0	0.004	0.010	6.972	0.766	0.766	0.000	0.000	0.000	0.000
240	A	312	VAL	0	0.012	0.005	9.138	0.922	0.922	0.000	0.000	0.000	0.000
241	A	313	ASN	0	0.035	0.012	8.342	2.811	2.811	0.000	0.000	0.000	0.000
242	A	314	VAL	0	-0.054	-0.016	8.265	0.603	0.603	0.000	0.000	0.000	0.000
243	A	315	PHE	0	-0.062	-0.026	10.962	1.146	1.146	0.000	0.000	0.000	0.000
244	A	316	ASN	0	-0.038	-0.033	14.449	0.722	0.722	0.000	0.000	0.000	0.000
245	A	317	ARG	1	0.991	0.993	12.935	17.809	17.809	0.000	0.000	0.000	0.000
246	A	318	ASP	-1	-0.856	-0.913	14.822	-16.110	-16.110	0.000	0.000	0.000	0.000
247	A	319	LEU	0	-0.122	-0.056	16.844	0.279	0.279	0.000	0.000	0.000	0.000
248	A	320	VAL	0	-0.024	-0.019	12.646	0.375	0.375	0.000	0.000	0.000	0.000
249	A	321	PRO	0	0.011	0.015	13.593	-0.736	-0.736	0.000	0.000	0.000	0.000
250	A	322	ASP	-1	-0.853	-0.932	7.439	-28.979	-28.979	0.000	0.000	0.000	0.000
251	A	323	TRP	0	0.044	0.009	8.146	-2.154	-2.154	0.000	0.000	0.000	0.000
252	A	324	LEU	0	-0.040	-0.007	8.622	-1.073	-1.073	0.000	0.000	0.000	0.000
253	A	325	PHE	0	0.060	0.023	4.920	-0.984	-0.984	0.000	0.000	0.000	0.000
254	A	326	VAL	0	0.049	0.024	3.063	-6.217	-4.422	1.093	-0.655	-2.233	0.008
255	A	327	ALA	0	-0.012	0.001	5.787	-1.614	-1.468	-0.001	-0.001	-0.144	0.000
256	A	328	PHE	0	0.015	-0.012	8.239	0.215	0.215	0.000	0.000	0.000	0.000
257	A	329	ASN	0	0.011	0.025	1.800	-29.477	-33.599	15.841	-5.156	-6.563	-0.056
258	A	330	TRP	0	0.006	0.001	2.271	-5.582	-3.852	2.972	-1.063	-3.640	0.003
259	A	331	LEU	0	-0.060	-0.028	6.155	2.451	2.451	0.000	0.000	0.000	0.000
260	A	332	GLY	0	0.036	0.006	6.889	2.359	2.359	0.000	0.000	0.000	0.000
261	A	333	TYR	0	-0.065	-0.072	2.424	3.668	7.885	1.522	-1.853	-3.886	-0.015
262	A	334	ALA	0	0.012	0.015	7.863	2.997	2.997	0.000	0.000	0.000	0.000
263	A	335	ASN	0	0.060	-0.002	10.696	3.622	3.622	0.000	0.000	0.000	0.000
264	A	336	SER	0	-0.044	-0.033	11.158	0.820	0.820	0.000	0.000	0.000	0.000
265	A	337	ALA	0	-0.005	-0.002	12.919	1.236	1.236	0.000	0.000	0.000	0.000
266	A	338	MET	0	-0.046	-0.015	13.903	1.693	1.693	0.000	0.000	0.000	0.000
267	A	339	ASN	0	0.059	0.023	15.443	1.206	1.206	0.000	0.000	0.000	0.000
268	A	340	PRO	0	0.034	0.019	18.048	1.012	1.012	0.000	0.000	0.000	0.000
269	A	341	ILE	0	0.023	0.018	19.416	0.906	0.906	0.000	0.000	0.000	0.000
270	A	342	ILE	0	0.005	0.009	18.814	0.920	0.920	0.000	0.000	0.000	0.000
271	A	343	TYR	0	0.043	0.008	19.417	0.633	0.633	0.000	0.000	0.000	0.000
272	A	344	CYS	0	-0.023	0.008	24.314	0.739	0.739	0.000	0.000	0.000	0.000
273	A	345	ARG	1	0.848	0.905	25.364	11.423	11.423	0.000	0.000	0.000	0.000
274	A	346	SER	0	-0.063	-0.023	27.983	0.536	0.536	0.000	0.000	0.000	0.000
275	A	347	PRO	0	-0.036	-0.040	29.765	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	348	ASP	-1	-0.900	-0.953	31.238	-8.869	-8.869	0.000	0.000	0.000	0.000
277	A	349	PHE	0	0.048	0.034	24.925	0.118	0.118	0.000	0.000	0.000	0.000
278	A	350	ARG	1	0.913	0.957	29.189	9.558	9.558	0.000	0.000	0.000	0.000
279	A	351	LYS	1	0.915	0.948	30.897	8.362	8.362	0.000	0.000	0.000	0.000
280	A	352	ALA	0	0.019	0.019	30.355	0.149	0.149	0.000	0.000	0.000	0.000
281	A	353	PHE	0	0.020	0.001	24.507	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	354	LYS	1	0.943	0.964	29.921	9.175	9.175	0.000	0.000	0.000	0.000
283	A	355	ARG	1	0.912	0.964	32.512	9.165	9.165	0.000	0.000	0.000	0.000
284	A	356	LEU	0	-0.061	-0.031	28.681	0.112	0.112	0.000	0.000	0.000	0.000
285	A	357	LEU	0	-0.065	-0.036	26.696	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	358	ALA	-1	-0.926	-0.926	30.784	-8.637	-8.637	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #287(A:601:Y00)